tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)

C76H89Er2F18N19O18S6 — CID 139132379

IUPACtris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Er+3].[Er+3].c1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1.c1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1
InChIInChI=1S/2C32H40N8.3C2H3N.6CHF3O3S.2Er/c2*1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31;3*1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-16H,17-28H2;3*1H3;6*(H,5,6,7);;/q;;;;;;;;;;;2*+3/p-6
InChIKeyWKAMTTWKNDFXKQ-UHFFFAOYSA-H
MW2425.55 g/mol
LogP9.08
Rot. Bonds16

About tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)

tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate) (PubChem CID 139132379) has the molecular formula C76H89Er2F18N19O18S6 and a molecular weight of 2425.55 g/mol. Its IUPAC name is tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
PubChem CID139132379
Molecular FormulaC76H89Er2F18N19O18S6
Molecular Weight2425.55 g/mol
Exact Mass2421.33
IUPAC Nametris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Er+3].[Er+3].c1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1.c1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1
InChIInChI=1S/2C32H40N8.3C2H3N.6CHF3O3S.2Er/c2*1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31;3*1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-16H,17-28H2;3*1H3;6*(H,5,6,7);;/q;;;;;;;;;;;2*+3/p-6
InChIKeyWKAMTTWKNDFXKQ-UHFFFAOYSA-H
XLogP9.08
TPSA543.61 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds16
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002425.55
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate) with MolForge

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Related Compounds

tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
CID 53350275
Acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
CID 53350277
bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53350282
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(2+));tetrakis(trifluoromethanesulfonate)
CID 139106828
Bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate
CID 139119193
benzene;bis(N,N-dimethylpyridin-4-amine);bis(2,6-dipyridin-2-ylpyridine);bis(gold(3+));hexakis(trifluoromethanesulfonate)
CID 139123495

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)?
The IUPAC name of tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate) (CID 139132379) is tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate).
What is the SMILES notation for tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)?
The canonical SMILES for tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate) is CC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Er+3].[Er+3].c1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1.c1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1.
What is the InChIKey of tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)?
The InChIKey is WKAMTTWKNDFXKQ-UHFFFAOYSA-H. The full InChI is InChI=1S/2C32H40N8.3C2H3N.6CHF3O3S.2Er/c2*1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31;3*1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-16H,17-28H2;3*1H3;6*(H,5,6,7);;/q;;;;;;;;;;;2*+3/p-6.
What are the key properties of tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)?
tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate) has a molecular weight of 2425.55 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139132379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).